#------------------------------------------------------------------------------ #$Date: 2020-03-06 02:55:56 +0200 (Fri, 06 Mar 2020) $ #$Revision: 249096 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557491.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1557491 loop_ _publ_author_name 'Ptak, Maciej' 'Svane, Katrine L.' 'Collings, Ines E.' 'Paraguassu, Waldeci' _publ_section_title ; Effect of Alkali and Trivalent Metal Ions on the High-Pressure Phase Transition of [C2H5NH3]MI0.5MIII0.5(HCOO)3 (MI = Na, K and MIII = Cr, Al) Heterometallic Perovskites ; _journal_name_full 'The Journal of Physical Chemistry C' _journal_paper_doi 10.1021/acs.jpcc.0c00372 _journal_year 2020 _chemical_formula_moiety 'C6 H6 Cr K O12, 2(C2 H8 N)' _chemical_formula_sum 'C10 H22 Cr K N2 O12' _chemical_formula_weight 453.39 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2016/6 _cell_angle_alpha 90 _cell_angle_beta 90.182(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.99891(19) _cell_length_b 9.7970(3) _cell_length_c 12.3355(2) _cell_measurement_reflns_used 523 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 19.9750 _cell_measurement_theta_min 1.7570 _cell_volume 966.67(4) _computing_cell_refinement 'CrysAlisPro (Agilent Technologies, 2013)' _computing_data_reduction 'CrysAlisPro (Agilent Technologies, 2013)' _computing_molecular_graphics 'SHELXLE-2011 (Huebschle, 2011)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_pressure '0.33 GPa' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 7 _diffrn_measured_fraction_theta_full 0.549 _diffrn_measured_fraction_theta_max 0.331 _diffrn_measurement_device_type 'ID15B beamline, ESRF' _diffrn_measurement_method 'omega scans' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.41115 _diffrn_reflns_av_R_equivalents 0.0275 _diffrn_reflns_av_unetI/netI 0.0390 _diffrn_reflns_Laue_measured_fraction_full 0.549 _diffrn_reflns_Laue_measured_fraction_max 0.331 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 3419 _diffrn_reflns_point_group_measured_fraction_full 0.549 _diffrn_reflns_point_group_measured_fraction_max 0.331 _diffrn_reflns_theta_full 14.282 _diffrn_reflns_theta_max 21.977 _diffrn_reflns_theta_min 1.753 _diffrn_source synchrotron _exptl_absorpt_coefficient_mu 0.199 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.89298 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'dark blue' _exptl_crystal_density_diffrn 1.558 _exptl_crystal_description block _exptl_crystal_F_000 470 _exptl_crystal_size_max 0.050 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.050 _refine_diff_density_max 0.353 _refine_diff_density_min -0.495 _refine_diff_density_rms 0.059 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.101 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 123 _refine_ls_number_reflns 2016 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 1.099 _refine_ls_R_factor_all 0.0769 _refine_ls_R_factor_gt 0.0533 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0768P)^2^+0.4166P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1451 _refine_ls_wR_factor_ref 0.1813 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1244 _reflns_number_total 2021 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jp0c00372_si_002.cif _cod_data_source_block EtaKCrF_c6_p01 _cod_original_cell_volume 966.68(4) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1557491 _shelx_shelxl_version_number 2016/6 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; TITL EtaKCrF_c6_p01_f2_152_R15_RO in P2(1)/n EtaKCrF_c6_p01_f2_152_R15_RO.res created by SHELXL-2016/6 at 11:57:47 on 28-Jan-2019 REM P2(1)/n (#14 in standard setting) CELL 0.41115 7.998913 9.797027 12.335548 90.0000 90.1816 90.0000 ZERR 2.00 0.000189 0.000289 0.000239 0.0000 0.0022 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H N O K CR DISP $C -0.00006 0.00048 5.14168!source kissel DISP $H -0.00003 0.00000 0.64129!source kissel DISP $N 0.00062 0.00099 7.19180!source kissel DISP $O 0.00180 0.00183 10.15742!source kissel DISP $K 0.08048 0.08446 216.06612!source kissel DISP $Cr 0.16119 0.22192 542.61250!source kissel UNIT 20.00 44.00 4.00 24.00 2.00 2.00 OMIT 0 0 2 OMIT 0 0 4 OMIT -1 0 3 OMIT -6 1 1 OMIT -3 8 1 OMIT -7 12 4 OMIT 9 8 7 OMIT 0 1 12 L.S. 50 BOND $H ACTA LIST 4 DELU O1 C1 O2 DELU O3 C2 O4 DELU O5 C3 O6 DELU N1 C4 C5 FMAP 2 PLAN 20 WGHT 0.076800 0.416600 FVAR 7.15488 CR1 6 0.500000 0.500000 0.500000 10.50000 0.02911 0.03592 = 0.02949 0.00128 0.00069 -0.00054 K1 5 0.500000 0.500000 1.000000 10.50000 0.03854 0.03756 = 0.03389 0.00052 0.00346 0.00243 C1 1 0.778845 0.309744 0.477032 11.00000 0.04350 0.05151 = 0.05196 0.01085 0.00466 0.00604 AFIX 43 H1 2 0.744597 0.275571 0.543701 11.00000 -1.20000 AFIX 0 C2 1 0.293414 0.261269 0.543024 11.00000 0.04396 0.05043 = 0.04752 0.00798 -0.00532 -0.01019 AFIX 43 H2 2 0.221311 0.297510 0.491209 11.00000 -1.20000 AFIX 0 C3 1 0.579019 0.524823 0.730458 11.00000 0.03728 0.07834 = 0.03307 0.00231 -0.00130 -0.00513 AFIX 43 H3 2 0.472384 0.489420 0.740830 11.00000 -1.20000 AFIX 0 O1 4 0.698318 0.409154 0.438426 11.00000 0.03695 0.05090 = 0.04029 0.00288 0.00342 0.00521 O2 4 0.899808 0.254077 0.433233 11.00000 0.04933 0.05949 = 0.06932 0.01344 0.01316 0.01556 O3 4 0.424266 0.326832 0.565206 11.00000 0.03928 0.04384 = 0.04315 0.00690 -0.00294 -0.00478 O4 4 0.254759 0.152188 0.585554 11.00000 0.06420 0.06152 = 0.07461 0.01825 -0.01032 -0.02626 O5 4 0.629922 0.536362 0.632900 11.00000 0.03833 0.05898 = 0.03221 0.00083 -0.00137 -0.00387 O6 4 0.657807 0.556057 0.810477 11.00000 0.04546 0.11519 = 0.03300 -0.00279 -0.00106 -0.00888 N1 3 1.002138 0.400791 0.248461 11.00000 0.04425 0.05989 = 0.05253 0.00308 -0.00057 -0.00633 AFIX 137 H1A 2 0.983813 0.350559 0.307353 11.00000 -1.50000 H1B 2 1.109542 0.395331 0.230344 11.00000 -1.50000 H1C 2 0.939326 0.369902 0.194066 11.00000 -1.50000 AFIX 0 C4 1 0.958379 0.545029 0.271150 11.00000 0.05875 0.06972 = 0.11453 0.00269 0.01566 0.00141 AFIX 23 H4A 2 0.840336 0.551255 0.288227 11.00000 -1.20000 H4B 2 1.021142 0.576519 0.333741 11.00000 -1.20000 AFIX 0 C5 1 0.994080 0.630184 0.181040 11.00000 0.11646 0.09849 = 0.22653 0.07985 -0.01800 -0.00388 AFIX 137 H5A 2 0.939676 0.594601 0.117577 11.00000 -1.50000 H5B 2 1.112657 0.632727 0.169434 11.00000 -1.50000 H5C 2 0.954051 0.720812 0.195171 11.00000 -1.50000 AFIX 0 HKLF 4 REM EtaKCrF_c6_p01_f2_152_R15_RO in P2(1)/n REM R1 = 0.0533 for 1241 Fo > 4sig(Fo) and 0.0769 for all 2016 data REM 123 parameters refined using 12 restraints END WGHT 0.0764 0.4143 REM Highest difference peak 0.353, deepest hole -0.495, 1-sigma level 0.059 Q1 1 0.6498 0.5026 0.4898 11.00000 0.05 0.35 Q2 1 0.5978 0.5568 0.4558 11.00000 0.05 0.33 Q3 1 0.6403 0.4964 1.0043 11.00000 0.05 0.25 Q4 1 0.9395 0.5276 0.1982 11.00000 0.05 0.25 Q5 1 0.5951 0.4585 0.4303 11.00000 0.05 0.23 Q6 1 0.5946 0.4426 0.4554 11.00000 0.05 0.22 Q7 1 0.5562 0.5001 0.4209 11.00000 0.05 0.22 Q8 1 0.6880 0.2426 0.5168 11.00000 0.05 0.21 Q9 1 1.0312 0.6665 0.3054 11.00000 0.05 0.20 Q10 1 0.9388 0.3940 0.4110 11.00000 0.05 0.20 Q11 1 0.3945 0.4613 1.0383 11.00000 0.05 0.20 Q12 1 0.5167 0.3022 0.4951 11.00000 0.05 0.19 Q13 1 0.6607 0.5149 0.4084 11.00000 0.05 0.19 Q14 1 0.7452 0.6169 0.7972 11.00000 0.05 0.19 Q15 1 1.0417 0.6656 0.3729 11.00000 0.05 0.19 Q16 1 1.0730 0.5002 0.2148 11.00000 0.05 0.18 Q17 1 0.2981 0.4149 0.5647 11.00000 0.05 0.18 Q18 1 0.4540 0.5055 1.0615 11.00000 0.05 0.18 Q19 1 0.5424 0.3774 0.5379 11.00000 0.05 0.18 Q20 1 0.8526 0.8331 0.2211 11.00000 0.05 0.18 ; _shelx_res_checksum 72649 _shelx_hkl_file ; 0 0 -2 157968. 3097.21 1 0 0 3 3.76954 9.21408 1 0 0 -3 3.64279 10.6145 1 0 0 -4 246293. 4900.09 1 0 0 -5 2.33636 14.8224 1 0 0 5-2.38353 11.8211 1 0 0 6 961.708 150.041 1 0 0 7-4.52188 8.78423 1 0 0 9 3.01020 27.8391 1 0 0 10 9013.37 581.625 1 0 0 11 1.89228 28.1545 1 0 0 12 19512.1 967.978 1 0 0 13-17.9231 33.3354 1 0 1 4 2128.72 153.451 1 0 -1 -4 2180.13 154.201 1 0 -1 -5 2777.37 202.357 1 0 1 5 2746.08 200.765 1 0 -1 -6 1371.79 150.432 1 0 1 6 1530.20 161.647 1 0 -1 -7 1740.03 195.819 1 0 1 7 1718.75 199.876 1 0 -1 -8 3869.71 300.863 1 0 1 8 3472.67 303.531 1 0 1 9 3189.82 311.602 1 0 1 10 1429.49 203.226 1 0 1 11 13272.3 729.962 1 0 1 12-7.36308 0.13639 1 0 1 13 6473.71 533.935 1 0 1 14 149.956 88.5276 1 0 1 15 912.042 213.271 1 0 1 16 20.5537 11.5319 1 0 1 17 1084.19 242.717 1 0 2 5 21596.8 647.707 1 0 -2 -5 22238.3 650.484 1 0 2 6 157054. 3281.51 1 0 -2 -7 1784.31 182.966 1 0 2 7 1789.47 175.770 1 0 2 8 158135. 3434.48 1 0 -2 -8 157631. 3422.72 1 0 2 9 522.566 109.733 1 0 -2 -9 383.744 104.403 1 0 2 10 45811.5 1408.10 1 0 2 11-8.86891 14.8284 1 0 2 12 15982.0 813.261 1 0 2 13 533.456 130.545 1 0 2 14 13002.2 788.162 1 0 2 15 26.5869 42.1713 1 0 2 16 9857.69 740.461 1 0 2 17 522.967 151.877 1 0 2 18 1886.33 317.827 1 0 2 19 50.2850 106.986 1 0 2 20 1152.87 278.405 1 0 3 5 528.312 67.9178 1 0 -3 -5 550.501 76.9290 1 0 -3 -6 4960.27 280.190 1 0 -3 -7 7435.00 374.675 1 0 3 8 5806.77 343.798 1 0 -3 -8 5707.90 347.424 1 0 3 9 23293.7 869.355 1 0 -3 -9 25787.0 866.477 1 0 -3 -10 2385.50 243.607 1 0 3 10 2610.16 252.993 1 0 -3 -11 11.6597 31.2977 1 0 3 11 2.68899 13.4875 1 0 3 12 3070.37 337.186 1 0 3 13 2246.43 296.125 1 0 3 14 58.5823 68.2277 1 0 3 15 11.9651 41.9612 1 0 3 16 51.9177 54.9048 1 0 3 17 7.01033 51.3557 1 0 3 18 2.51222 35.6388 1 0 3 19-5.31794 16.8694 1 0 3 20 51.0051 70.7823 1 0 3 21 77.8562 78.3425 1 0 -4 -5 3956.06 209.251 1 0 -4 -6 109523. 2341.88 1 0 -4 -7 864.881 118.617 1 0 4 7 765.379 107.786 1 0 -4 -8 61725.9 1574.81 1 0 4 8 65222.3 1567.60 1 0 4 9 364.913 89.6299 1 0 -4 -9 331.789 65.7692 1 0 4 10 23979.2 841.141 1 0 -4 -10 22242.3 823.250 1 0 -4 -11 2977.28 287.556 1 0 4 11 3995.38 324.963 1 0 4 12 3995.44 350.837 1 0 -4 -12 3859.29 345.611 1 0 4 13 3253.87 324.915 1 0 4 14 9675.09 601.125 1 0 4 15 1330.80 229.417 1 0 4 16 3538.76 377.839 1 0 4 17 924.576 195.329 1 0 4 18 3000.48 366.076 1 0 4 19-47.8776 63.5394 1 0 4 20 736.336 182.486 1 0 4 21 2.69051 43.5182 1 0 -5 -5 15178.7 497.256 1 0 -5 -7 2463.82 194.928 1 0 -5 -8 3135.35 227.426 1 0 -5 -9 2187.87 205.624 1 0 5 9 2295.46 209.023 1 0 5 10 248.393 74.4796 1 0 -5 -10 335.129 84.3432 1 0 5 11 70.4303 42.1123 1 0 -5 -11 124.330 57.0026 1 0 -5 -12 5466.44 389.999 1 0 5 12 6084.61 407.088 1 0 5 13 457.261 110.877 1 0 -5 -13 163.227 72.1476 1 0 5 14-1.43957 34.7773 1 0 5 15 28.2625 12.2113 1 0 5 16 124.281 67.0573 1 0 5 17 9.21261 41.3286 1 0 5 18 168.054 80.8640 1 0 5 19-2.10415 31.3067 1 0 5 20 15.6459 31.7093 1 0 -6 -7 1673.28 158.726 1 0 -6 -8 38485.3 1084.47 1 0 -6 -9 1346.74 162.929 1 0 -6 -10 34630.0 1043.23 1 0 -6 -11 1836.09 202.362 1 0 -6 -12 12724.4 610.079 1 0 6 12 13838.6 608.349 1 0 -6 -13 1.16884 17.3912 1 0 6 13-14.8036 32.7104 1 0 -6 -14 7818.51 487.317 1 0 6 14 9751.13 537.729 1 0 6 15-2.78302 16.5159 1 0 6 16 1917.00 250.334 1 0 6 17 38.8773 22.9913 1 0 6 18 1971.87 272.592 1 0 6 19 1.85677 26.3404 1 0 -7 -7 3525.07 234.035 1 0 -7 -8 2212.25 210.620 1 0 -7 -9 2508.73 220.137 1 0 -7 -10 9943.15 478.614 1 0 -7 -11 1190.06 168.334 1 0 -7 -12 431.888 100.704 1 0 -7 -13 126.519 52.7422 1 0 -7 -14 139.483 55.4588 1 0 -8 -8 12546.9 520.862 1 0 -8 -9 244.719 66.7425 1 0 -8 -10 6549.20 366.824 1 0 -8 -11 903.275 133.977 1 0 -8 -12 7739.57 410.047 1 0 -8 -13 16.8045 24.2906 1 0 -8 -14 2427.10 251.514 1 0 -9 -9 4.22045 23.0333 1 0 -9 -10 4.99022 9.87191 1 0 -9 -11 402.572 80.7053 1 0 -9 -12 99.3884 46.4778 1 0 -9 -13-37.3387 12.6307 1 0 -10 -9 6.22516 14.9277 1 0 -10 -10 2734.80 243.239 1 0 -10 -11 132.280 48.6333 1 0 -10 -12 3572.98 257.526 1 0 -10 -13 66.3562 43.3529 1 0 -11 -10 28.8021 29.6760 1 0 -11 -11 543.554 104.227 1 0 -11 -12 9.92021 18.7510 1 0 -12 -11-16.1539 5.40219 1 0 -12 -12 1482.92 161.518 1 -1 0 18 6.86474 26.6700 1 -1 0 17 1837.32 331.134 1 -1 0 16 8.88115 37.5631 1 -1 0 15 68.6500 74.9425 1 -1 0 14 38.2719 84.1134 1 -1 0 13 2883.59 404.086 1 -1 0 12-15.1491 32.1998 1 1 0 -12-2.09808 16.3029 1 1 0 -11 231.088 103.500 1 -1 0 11 315.111 132.623 1 1 0 -10-13.5178 21.4401 1 -1 0 10 7.14771 13.8847 1 1 0 -9 6784.20 469.397 1 -1 0 9 6611.51 480.044 1 -1 0 8 22.9180 38.0162 1 1 0 -8 11.3004 26.8864 1 1 0 -7 197.589 85.1931 1 -1 0 7 236.670 74.1771 1 1 0 -6-9.74738 23.8060 1 -1 0 6 50.1683 45.1092 1 -1 0 5 294480. 6018.63 1 1 0 -5 303936. 6053.34 1 -1 0 4 8.46575 19.2233 1 1 0 -4 5.47819 7.02278 1 1 0 -3 274082. 5422.56 1 -1 0 2-0.97907 5.37928 1 1 0 -2 1.49135 7.05216 1 -1 0 1 59951.7 1310.77 1 1 0 -1 62151.8 1318.51 1 -1 1 20 120.557 130.100 1 -1 1 19 24.0850 63.6427 1 -1 1 18 2809.77 457.598 1 -1 1 17 6.01097 58.7701 1 -1 1 16 9357.82 775.843 1 -1 1 15 68.2939 66.6694 1 -1 -1 14 27232.8 1344.82 1 -1 1 14 26599.5 1253.95 1 -1 -1 13 25.5450 42.8783 1 -1 1 13 13.1466 36.7787 1 1 -1 -13-16.9370 37.9906 1 1 -1 -12 7216.29 557.887 1 -1 -1 12 7321.61 614.268 1 -1 1 12 7222.07 583.845 1 1 -1 -11 4749.64 434.910 1 -1 1 11 5247.93 459.058 1 -1 -1 11 5659.54 505.191 1 1 1 -10 76654.8 2208.98 1 -1 1 10 78569.0 2115.34 1 -1 -1 10 74437.1 2207.79 1 1 1 -9 52.4282 61.1885 1 -1 -1 9 1.78407 13.9523 1 1 -1 -9 115.904 38.4834 1 -1 1 9 128.259 50.3921 1 -1 1 8 34205.5 1180.74 1 1 -1 -8 37196.8 1200.75 1 -1 1 7 6.95305 10.3980 1 1 -1 -7-4.63363 18.7373 1 -1 -1 7 7.11374 24.7197 1 1 1 -7 19.9287 26.6545 1 1 1 -6 16971.7 701.953 1 -1 -1 6 16106.4 696.122 1 -1 1 6 15937.7 634.704 1 -1 1 5 26183.8 846.428 1 1 1 -5 27887.3 920.991 1 1 -1 -5 28224.1 860.297 1 -1 1 4 57402.2 1393.57 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107.163 1 -8 1 9 27.4367 48.6546 1 8 1 -9 4.08524 48.4897 1 -8 -1 9 28.5682 76.8295 1 8 -1 -9 36.4760 81.3112 1 -8 -1 8 3.35674 21.2960 1 8 -1 -8-3.83970 64.4504 1 8 1 -8-3.88797 34.8833 1 -8 1 8 16.2289 41.1842 1 -8 1 7 10077.4 847.776 1 8 1 -7 10192.3 898.244 1 -8 -1 7 12315.0 923.486 1 8 -1 -7 10068.3 919.441 1 8 1 -6 52.3116 78.2329 1 -8 -1 6 77.8433 78.3249 1 8 1 -5 322.511 162.433 1 -8 -1 5 120.191 111.504 1 -8 -1 4 1157.95 255.433 1 8 1 -4 1196.33 273.258 1 8 1 -3 249.803 139.359 1 8 2 -10 4223.15 644.518 1 -8 -2 10 5072.99 652.422 1 -8 2 10 4672.78 591.455 1 8 -2 -10 4603.04 658.245 1 8 -2 -9 113.090 95.9068 1 8 2 -9 150.516 115.444 1 -8 2 9 72.4550 95.4435 1 -8 -2 9 202.743 125.963 1 8 2 -8 15089.1 1123.36 1 -8 -2 8 14418.4 1039.44 1 8 2 -7 1012.44 286.646 1 -8 -2 7 1209.79 279.907 1 8 2 -6 15143.8 1089.00 1 -8 -2 6 14696.7 989.245 1 -8 -2 5 1605.41 302.461 1 8 2 -5 1267.24 311.985 1 -8 -2 4 17726.3 1037.94 1 8 2 -4 17039.3 1109.61 1 -8 -2 3 15.0708 56.3405 1 8 2 -3-8.84962 22.9209 1 8 2 -2 24813.1 1292.13 1 8 -3 -10 329.542 155.258 1 8 3 -9 4.17631 93.6758 1 -8 -3 9 3.77930 41.5290 1 8 3 -8 2183.43 433.960 1 -8 -3 8 2565.81 448.974 1 8 3 -7 94.8714 103.668 1 -8 -3 7 407.736 158.172 1 8 3 -6 2136.24 402.679 1 -8 -3 6 2025.82 360.127 1 8 3 -5 190.170 125.419 1 -8 -3 5 591.753 198.510 1 -8 -3 4 1831.34 333.317 1 8 3 -4 2103.39 396.435 1 -8 -3 3 158.986 100.006 1 8 3 -3 38.2484 63.3342 1 8 3 -2 3301.23 462.565 1 -8 -3 2 3266.82 420.470 1 8 3 -1 7919.93 711.336 1 8 3 0 4048.73 483.889 1 -8 -4 9 1821.86 388.712 1 8 4 -9 2047.62 407.092 1 8 4 -8 7327.97 779.359 1 -8 -4 8 7831.50 785.757 1 8 4 -7 165.014 180.428 1 -8 -4 7 57.6369 26.4100 1 -8 -4 6 6499.06 683.777 1 8 4 -6 7734.90 756.389 1 8 4 -5 3.26248 54.7618 1 -8 -4 5 14.8143 26.5835 1 8 4 -4 2251.18 383.466 1 -8 -4 4 2287.67 367.224 1 8 4 -3 6722.13 662.964 1 -8 -4 3 7169.84 638.995 1 8 4 -2 17782.0 1090.40 1 -8 -4 2 17712.7 1016.70 1 -8 -4 1 1721.05 279.703 1 8 4 -1 1392.10 302.186 1 8 4 0 11883.8 833.572 1 8 4 1 2241.94 335.464 1 8 4 2 31119.8 1345.97 1 8 4 3 59.9755 57.2024 1 -8 -5 8 3.79078 70.1161 1 8 5 -8 4.11271 36.8997 1 -8 -5 7 52.7996 0.51228 1 8 5 -7 3.81606 68.4781 1 8 5 -6 1320.02 328.390 1 -8 -5 6 1439.51 307.531 1 8 5 -5 6.69124 33.5606 1 -8 -5 5 9.08194 45.0423 1 8 5 -4 152.833 101.892 1 -8 -5 4 109.794 72.5873 1 8 5 -3 326.996 138.214 1 -8 -5 3 514.300 156.444 1 -8 -5 2 632.605 185.682 1 8 5 -2 588.232 178.662 1 8 5 -1 846.996 205.043 1 -8 -5 1 922.234 209.838 1 8 5 0 2.41878 15.3456 1 -8 -5 0-10.2530 20.5700 1 8 5 1 1453.77 288.209 1 8 5 2 678.224 167.565 1 8 5 3 31.8655 28.2592 1 8 5 4 5.64928 14.6321 1 8 5 5 1086.52 202.778 1 -8 -6 8 2643.68 484.899 1 8 6 -8 1073.08 305.838 1 -8 -6 7-21.9442 46.4106 1 8 6 -7-43.6385 59.0286 1 -8 -6 6 7556.56 719.691 1 8 6 -6 6351.09 715.218 1 8 6 -5 13.7522 30.8477 1 -8 -6 5-28.0472 59.3133 1 -8 -6 4 5213.19 583.138 1 8 6 -4 5572.24 609.670 1 8 6 -3 1354.00 287.445 1 -8 -6 3 1061.15 230.525 1 8 6 -2 15445.5 1000.11 1 -8 -6 2 17617.6 1019.09 1 -8 -6 1 1759.47 298.526 1 8 6 -1 1533.02 300.283 1 8 6 0 8845.28 698.904 1 -8 -6 0 10711.7 712.080 1 8 6 1 1038.80 216.011 1 -8 -6 -1 755.714 173.278 1 8 6 2 11974.0 768.684 1 8 6 3 162.983 82.6302 1 8 6 4 6124.27 497.440 1 8 6 5 1414.12 229.613 1 8 6 6 9156.23 588.705 1 8 6 7 778.758 157.522 1 8 6 8 4947.17 394.430 1 -8 -7 7-41.4767 60.9892 1 8 7 -7 15.9382 61.9214 1 -8 -7 6 7.03180 44.6115 1 8 7 -6 3.74691 33.6179 1 -8 -7 5-6.47200 38.4092 1 8 7 -5 45.7841 68.8679 1 8 7 -4 338.072 151.869 1 -8 -7 4 612.590 182.560 1 -8 -7 3 464.100 152.145 1 8 7 -3 233.705 143.535 1 -8 -7 2 96.0475 93.5225 1 8 7 -2 118.006 83.6304 1 -8 -7 1 118.111 74.2018 1 8 7 -1-2.58204 34.7655 1 -8 -7 0-2.11422 16.4293 1 8 7 0-26.1714 35.4001 1 -8 -7 -1 950.179 200.341 1 8 7 1 973.150 213.876 1 8 7 2 311.238 150.338 1 8 7 3 268.393 107.192 1 8 7 4 30.5942 26.4194 1 8 7 5 653.148 148.519 1 8 7 6-19.5789 27.3488 1 8 7 7 45.4330 41.9954 1 8 7 8-13.7836 25.2449 1 8 7 9 9.17228 7.92063 1 8 7 10-7.00898 6.80877 1 8 7 11 0.73717 8.10040 1 -8 -8 7 27.7757 83.4933 1 -8 -8 6 2620.26 461.185 1 8 8 -6 1714.38 379.210 1 -8 -8 5 60.4619 85.2428 1 8 8 -5 3.52839 50.0574 1 8 8 -4 3882.09 514.439 1 -8 -8 4 4482.17 541.734 1 8 8 -3 2008.52 374.088 1 -8 -8 3 2683.60 399.289 1 -8 -8 2 5802.25 572.115 1 8 8 -2 5341.00 582.981 1 -8 -8 1 23.7580 42.6469 1 8 8 -1 106.155 79.8721 1 8 8 0 6275.49 565.905 1 -8 -8 0 8847.94 637.889 1 -8 -8 -1-9.84240 29.2891 1 8 8 1-15.6692 17.3945 1 8 8 2 4736.35 472.640 1 -8 -8 -2 6235.36 478.259 1 8 8 3 2152.79 301.734 1 8 8 4 5150.45 430.794 1 8 8 5 1.48363 13.3113 1 8 8 6 1708.90 229.343 1 8 8 7 22.5415 30.3396 1 8 8 8 691.130 123.110 1 8 8 9 0.74344 14.1497 1 -8 -9 6 550.010 231.221 1 8 9 -6 46.5239 92.1901 1 -8 -9 5 48.9429 66.5390 1 8 9 -5 3.62603 48.8026 1 -8 -9 4 73.4321 42.9742 1 8 9 -4 3.35273 33.6398 1 8 9 -3 95.8473 100.069 1 -8 -9 3 233.164 142.637 1 8 9 -2 45.6486 71.2661 1 -8 -9 2 45.6852 71.3273 1 -8 -9 1 43.7771 69.8606 1 8 9 -1-65.6320 62.3191 1 -8 -9 0 181.721 111.219 1 8 9 0 245.503 127.360 1 8 9 1 551.480 163.187 1 -8 -9 -1 949.769 214.621 1 8 9 2 103.585 53.6410 1 -8 -9 -2 71.2293 65.4073 1 -8 -9 -3 455.605 116.576 1 8 9 3 277.605 109.210 1 8 9 4 1.59083 22.5677 1 8 9 5 139.016 69.4924 1 8 9 6 171.754 72.7345 1 -8 -10 5 95.1037 75.1993 1 8 10 -5 3.58935 36.0108 1 -8 -10 4 5917.30 655.671 1 8 10 -4 3588.31 510.915 1 8 10 -3 3.06241 27.4783 1 -8 -10 3 33.3996 101.017 1 8 10 -2 1262.38 274.591 1 -8 -10 2 1411.22 296.742 1 8 10 -1 5.17525 41.8541 1 -8 -10 1-12.5635 57.4766 1 -8 -10 0 2144.50 336.330 1 8 10 0 1367.85 257.237 1 8 10 1 25.6945 47.0578 1 -8 -10 -1-4.06984 20.4132 1 -8 -10 -2 2007.13 283.770 1 8 10 2 624.670 174.106 1 -8 -10 -3-14.1530 28.2184 1 8 10 3 18.8720 50.4690 1 8 10 4 2720.38 315.312 1 -8 -11 4-27.9264 85.7731 1 8 11 -4 7.02518 31.5159 1 8 11 -3 77.6052 72.5520 1 -8 -11 3 117.393 94.4299 1 8 11 -2 20.7775 62.4558 1 -8 -11 2-2.88468 28.9370 1 8 11 -1 21.7143 55.7995 1 -8 -11 1-15.6795 43.8641 1 -8 -11 0 9.29246 37.5761 1 -8 -11 -1 4.18830 26.5717 1 -8 -11 -2 49.6241 62.2555 1 -8 -11 -3-15.9863 32.0734 1 -8 -12 4 1704.92 403.984 1 -8 -12 3-9.91916 55.4989 1 -8 -12 2 480.496 192.831 1 -8 -12 1-2.71999 29.8888 1 -8 -12 0 1152.92 237.772 1 -8 -12 -1 12.8758 44.1168 1 -8 -12 -2 661.677 165.739 1 -8 -12 -3 41.0924 48.3587 1 -8 -13 3 119.909 110.850 1 -8 -13 2-3.12013 52.3722 1 -8 -13 1-47.4493 35.4262 1 -8 -13 0 70.0137 84.6989 1 -8 -13 -1-26.3121 42.8790 1 -8 -13 -2-7.72866 31.2525 1 -8 -13 -3 93.6059 55.6469 1 -8 -14 2 846.608 294.245 1 -8 -14 1 48.7366 83.3529 1 -8 -14 0 521.346 229.147 1 -8 -14 -1-6.78377 22.6833 1 -9 0 8-11.0652 0.27394 1 9 0 -8 44.2940 114.148 1 9 0 -7 3922.20 598.322 1 -9 0 7 3148.91 508.316 1 9 1 -8 9148.16 960.040 1 -9 -1 8 10668.0 936.570 1 9 -1 -8 11387.3 1059.12 1 -9 -1 7-49.4404 59.2771 1 9 1 -7 29.5176 86.6880 1 -9 -1 6 3608.07 529.700 1 9 1 -6 5056.27 664.841 1 9 1 -5 3.79799 41.8311 1 -9 -1 5 244.424 104.078 1 -9 -2 7 3.65134 43.3389 1 9 2 -7 29.6028 65.7196 1 9 2 -6 4.00896 50.8676 1 -9 -2 6-3.38854 56.8776 1 -9 -2 5 253.949 135.176 1 9 2 -5 246.581 130.801 1 9 2 -4-79.0680 75.6238 1 -9 -2 4 12.1615 40.9192 1 9 2 -3 759.340 239.699 1 9 3 -7 87.5093 110.609 1 -9 -3 7 102.057 99.4761 1 -9 -3 6 1870.84 395.325 1 9 3 -6 2215.37 455.947 1 -9 -3 5 156.066 117.637 1 9 3 -5 211.456 175.251 1 9 3 -4 6372.20 712.286 1 -9 -3 4 5925.63 607.484 1 9 3 -3 1896.28 374.359 1 -9 -3 3 1724.68 318.678 1 9 3 -2 8555.98 805.815 1 9 3 -1 1846.25 370.692 1 9 4 -7 649.995 238.188 1 -9 -4 7 1388.65 330.999 1 9 4 -6 3.94029 58.6572 1 -9 -4 6 195.659 134.846 1 -9 -4 5 107.668 99.2740 1 9 4 -5 7.46813 47.3885 1 -9 -4 4 348.889 126.273 1 9 4 -4 163.555 144.996 1 -9 -4 3 1762.33 331.364 1 9 4 -3 1616.56 350.700 1 -9 -4 2-16.1028 45.0523 1 9 4 -2-48.0510 95.3257 1 9 4 -1 21.1857 45.0321 1 9 4 0 2394.74 408.541 1 9 4 1 440.572 169.248 1 -9 -5 7-38.4686 48.8160 1 9 5 -6 2179.18 407.543 1 -9 -5 6 2421.84 433.164 1 9 5 -5-105.755 125.660 1 -9 -5 5 9.99519 39.5499 1 9 5 -4 6323.93 703.795 1 -9 -5 4 6443.66 670.840 1 -9 -5 3 102.687 107.751 1 9 5 -3 109.492 89.3284 1 -9 -5 2 4485.16 521.533 1 9 5 -2 4771.69 579.621 1 -9 -5 1 790.264 227.781 1 9 5 -1 455.714 197.542 1 9 5 0 7818.51 699.945 1 9 5 1 66.4428 70.5460 1 9 5 2 2544.89 373.965 1 9 5 3 4.71973 18.3365 1 9 5 4 5477.32 540.290 1 -9 -6 6 261.130 143.880 1 9 6 -6 110.664 97.3583 1 -9 -6 5 92.3294 55.4083 1 9 6 -5 296.552 177.279 1 9 6 -4-3.56137 59.7795 1 -9 -6 4 31.7280 62.0425 1 9 6 -3 40.1907 73.6113 1 -9 -6 3 52.7141 70.7539 1 9 6 -2-3.12515 67.2355 1 -9 -6 2 11.0550 60.7394 1 -9 -6 1 145.820 119.370 1 9 6 -1 17.4443 45.2044 1 9 6 0-24.6307 56.2611 1 -9 -6 0 14.1761 39.6584 1 9 6 1 167.853 120.026 1 9 6 2 14.6960 32.9646 1 9 6 3 151.656 89.3155 1 9 6 4 1040.81 235.423 1 9 6 5 921.856 199.381 1 9 6 6 1.87487 8.41084 1 -9 -7 6 3314.48 518.790 1 -9 -7 5 49.0043 86.0087 1 9 7 -5 7.93099 71.1602 1 -9 -7 4 4610.98 576.420 1 9 7 -4 3279.67 525.052 1 -9 -7 3 813.158 225.790 1 9 7 -3 1519.33 333.613 1 -9 -7 2 2979.86 417.991 1 9 7 -2 3071.16 460.023 1 9 7 -1 142.549 101.968 1 -9 -7 1 160.709 116.896 1 9 7 0 3348.20 441.909 1 -9 -7 0 3922.67 446.695 1 9 7 1 66.0373 67.4122 1 -9 -7 -1 21.8967 50.0925 1 9 7 2 2895.74 405.775 1 9 7 3-10.8548 21.7781 1 9 7 4 4396.17 463.618 1 9 7 5 13.1100 20.5814 1 9 7 6 5083.10 455.756 1 9 7 7 51.9071 48.8238 1 9 7 8 2860.55 319.919 1 9 7 9 56.4897 50.8517 1 -9 -8 5 193.473 131.595 1 9 8 -5 129.509 119.444 1 -9 -8 4 79.7898 74.5748 1 9 8 -4 3.72124 86.7460 1 -9 -8 3 455.478 169.211 1 9 8 -3 141.831 88.0209 1 -9 -8 2 217.845 112.138 1 9 8 -2 125.630 128.483 1 -9 -8 1 116.305 74.2885 1 9 8 -1 186.887 111.540 1 -9 -8 0 402.593 143.142 1 9 8 0 192.221 103.962 1 -9 -8 -1 792.245 203.397 1 9 8 1 464.160 169.349 1 9 8 2-2.33856 25.6973 1 9 8 3 467.984 163.575 1 9 8 4-91.5705 57.3385 1 9 8 5 111.439 64.9854 1 9 8 6 643.548 158.632 1 9 8 7 1.42972 0.02648 1 9 8 8 390.032 111.126 1 9 8 9 18.3048 12.7844 1 9 9 -4 1512.97 355.635 1 -9 -9 4 2586.39 444.437 1 -9 -9 3 15.7319 39.9231 1 9 9 -3-3.42838 21.7510 1 -9 -9 2 4041.82 497.434 1 9 9 -2 2431.31 418.309 1 -9 -9 1-47.5535 90.2593 1 9 9 -1 20.4856 65.6437 1 -9 -9 0 3122.05 408.997 1 9 9 0 2855.25 391.482 1 9 9 1 2.50277 11.2332 1 -9 -9 -1 32.7020 51.7532 1 -9 -9 -2 5614.10 505.903 1 9 9 2 3907.98 447.463 1 9 9 3 216.463 94.3634 1 9 9 4 2791.43 338.917 1 9 9 5 74.7134 68.9929 1 9 9 6 1236.99 210.538 1 9 9 7 6.35956 29.0945 1 9 10 -4-41.0660 41.0287 1 -9 -10 4-31.8403 59.3869 1 -9 -10 3 99.7974 93.5988 1 9 10 -3 3.48608 73.3587 1 -9 -10 2 11.8579 65.1565 1 9 10 -2 96.5434 92.4438 1 -9 -10 1 67.7704 58.3303 1 9 10 -1 38.5427 74.0602 1 9 10 0 27.1808 71.0997 1 -9 -10 0-7.33249 52.5848 1 -9 -10 -1-35.6881 28.3049 1 9 10 1-7.45475 43.1760 1 -9 -10 -2-1.96767 40.4507 1 9 10 2 2.25846 56.4103 1 9 10 3 12.2378 43.8821 1 9 10 4 47.3120 68.7903 1 9 10 5 1.57215 49.3694 1 9 11 -3 27.4037 40.6622 1 -9 -11 3-100.302 103.916 1 -9 -11 2 1214.76 288.946 1 9 11 -2 462.300 187.288 1 -9 -11 1-118.936 120.307 1 9 11 -1 2.88704 63.4582 1 9 11 0 148.249 96.3145 1 -9 -11 0 897.174 234.594 1 -9 -11 -1-2.24148 37.6239 1 9 11 1 4.81441 40.4056 1 9 11 2 316.194 160.394 1 -9 -11 -2 1161.56 236.273 1 9 11 3 7.94179 35.6276 1 -9 -12 2 81.0078 79.0808 1 -9 -12 1 11.2959 45.6773 1 -9 -12 0 68.9625 56.1476 1 -9 -12 -1-27.1392 39.2972 1 -9 -12 -2-22.2872 57.4869 1 -9 -12 -3-14.1033 31.6351 1 -9 -13 2 995.645 337.482 1 -9 -13 1-2.87554 38.6996 1 -9 -13 0 728.274 251.430 1 -9 -13 -1 4.61129 29.2552 1 -9 -14 1 2.93723 13.1767 1 10 2 -5 178.621 138.236 1 10 2 -4 3761.38 580.249 1 10 3 -5-104.291 95.5014 1 -10 -3 5 64.2840 75.1471 1 -10 -3 4 480.213 195.993 1 10 3 -4 234.502 184.710 1 10 3 -3-35.2937 52.7805 1 10 3 -2 3.71160 55.2233 1 10 4 -5 1889.85 422.377 1 -10 -4 5 1929.11 382.806 1 -10 -4 4 2729.78 503.367 1 10 4 -4 3011.07 535.026 1 10 4 -3 240.832 143.770 1 -10 -4 3 261.900 148.704 1 10 4 -2 8238.10 837.024 1 10 4 -1 3.49154 49.5315 1 10 4 0 4952.37 608.979 1 10 5 -4 3.98645 79.9772 1 -10 -5 4 10.3533 57.9281 1 -10 -5 3 201.434 125.950 1 10 5 -3 337.290 167.507 1 10 5 -2 51.4290 46.6226 1 -10 -5 2 60.7973 79.5234 1 10 5 -1 3.43418 15.4061 1 10 5 0 3.25606 25.2999 1 10 5 1 33.8206 49.7347 1 10 5 2 212.852 127.552 1 10 6 -4 5210.50 690.841 1 -10 -6 4 6573.33 704.105 1 10 6 -3-49.1759 58.7893 1 -10 -6 3-29.2951 50.5887 1 10 6 -2 2666.09 460.500 1 -10 -6 2 3179.84 463.219 1 10 6 -1 126.667 96.9249 1 -10 -6 1 68.3404 63.8926 1 10 6 0 194.176 118.673 1 10 6 1-106.495 103.972 1 10 6 2 490.355 181.839 1 10 6 3 2.67750 33.9734 1 10 6 4 1382.97 263.851 1 10 6 5-11.9149 47.8085 1 -10 -7 4 10.5701 59.1408 1 10 7 -4 4.05038 51.3933 1 -10 -7 3 158.956 134.624 1 10 7 -3 400.465 204.147 1 10 7 -2-60.1549 61.4809 1 -10 -7 2 85.2695 68.3088 1 10 7 -1 189.968 137.036 1 -10 -7 1-2.80618 12.6709 1 10 7 0 90.3194 102.684 1 10 7 1 2.89930 65.0322 1 10 7 2-64.7876 56.8138 1 10 7 3-2.53503 25.4293 1 10 7 4 141.679 91.4457 1 10 7 5 18.2492 53.1752 1 10 7 6 459.515 143.932 1 10 7 7 105.130 73.0973 1 10 8 -3 19.4373 67.5425 1 -10 -8 3-3.31807 36.4609 1 -10 -8 2 1287.62 312.263 1 10 8 -2 729.616 227.147 1 10 8 -1 26.7940 56.2182 1 -10 -8 1-17.0147 45.8679 1 -10 -8 0 4077.00 502.375 1 10 8 0 3393.89 474.307 1 10 8 1 177.026 114.613 1 10 8 2 2854.07 416.046 1 10 8 3 206.766 121.024 1 10 8 4 2446.14 355.372 1 10 8 5 82.0302 81.7296 1 10 8 6 1399.01 254.485 1 10 8 7 73.7150 73.8731 1 -10 -9 3 6.78264 26.3510 1 10 9 -3 3.81061 66.2071 1 -10 -9 2 105.846 110.858 1 10 9 -2 39.3382 106.427 1 -10 -9 1 11.5940 43.1259 1 10 9 -1 3.35678 63.8888 1 -10 -9 0-7.85365 52.5206 1 10 9 0 9.32523 62.3616 1 10 9 1 192.394 119.503 1 -10 -9 -1 150.872 100.099 1 10 9 2-2.65202 16.8251 1 10 9 3 322.199 131.079 1 10 9 4 96.3615 75.9201 1 10 9 5 213.620 97.5277 1 10 9 6-1.82951 18.3521 1 10 10 -2 297.193 161.183 1 -10 -10 2 320.038 157.114 1 -10 -10 1 43.7442 48.9506 1 10 10 -1-39.2735 99.5776 1 10 10 0 637.519 206.946 1 -10 -10 0 1882.93 337.294 1 10 10 1-69.4679 76.8450 1 -10 -10 -1-9.63479 41.8547 1 10 10 2 340.957 141.792 1 10 10 3 69.4931 55.9756 1 10 10 4 301.280 123.577 1 10 11 -2 3.46016 72.8068 1 -10 -11 2 3.22931 86.9211 1 10 11 -1 3.18743 45.2217 1 -10 -11 1 64.4906 70.8197 1 -10 -11 0-5.42145 40.3317 1 10 11 0-2.92690 29.3602 1 -10 -11 -1-12.0075 21.5467 1 10 11 1 2.67618 12.0059 1 10 11 2 26.7606 51.1917 1 10 11 3-17.4655 27.7032 1 10 12 -1-52.2075 71.7153 1 -10 -12 1-38.6991 44.2991 1 -10 -12 0 1150.94 278.710 1 10 12 0 351.934 170.341 1 10 12 1-35.3063 43.9287 1 -10 -12 -1 45.8671 75.0298 1 11 4 -2 46.2173 82.1630 1 11 5 -2 2490.75 489.523 1 11 5 -1 3.93631 30.5855 1 11 5 0 3094.49 507.010 1 11 6 -2 19.9936 71.7549 1 11 6 -1 759.030 262.477 1 11 6 0-62.2917 75.3367 1 11 6 1-138.896 86.7693 1 11 6 2 13.0716 29.3210 1 11 6 3 95.7697 106.468 1 11 7 -1 67.6974 101.239 1 11 7 0 2787.03 467.200 1 11 7 1-19.7252 36.1270 1 11 7 2 1064.53 268.176 1 11 7 3 233.959 142.579 1 11 7 4 423.134 176.614 1 11 7 5 21.0877 44.2472 1 -11 -8 1 3.15034 48.9568 1 11 8 -1-18.5140 40.6886 1 11 8 0-41.5964 83.7445 1 11 8 1-99.9480 52.1822 1 11 8 2 9.12322 49.1887 1 11 8 3 124.526 117.762 1 11 8 4-2.63226 16.6997 1 11 8 5 31.7138 15.4881 1 11 8 6-33.7285 45.1156 1 11 9 -1 7.48550 58.1631 1 -11 -9 1 9.29831 73.5745 1 11 9 0 13.9587 112.889 1 11 9 1 29.4092 20.7381 1 11 9 3-63.3520 78.1584 1 11 9 4 421.920 154.022 1 -11 -10 0 63.7505 92.8444 1 11 10 0 83.8104 86.4035 1 11 10 1 214.316 134.432 1 11 10 2 68.6528 65.4455 1 11 10 3 118.036 112.271 1 11 11 0 139.861 118.731 1 -11 -11 0 524.018 192.587 1 11 11 1 36.7016 69.9641 1 12 7 1 7.45340 50.1547 1 12 7 2-28.2359 44.7869 1 12 8 1 69.8019 54.6759 1 12 8 2 350.420 172.431 1 12 8 3-212.116 117.195 1 12 8 4 119.979 86.1877 1 12 9 2 60.5911 42.7263 1 12 9 3 31.0849 93.5468 1 0 0 0 0.00 0.00 0 TITL EtaKCrF_c6_p01_f2_152_R15_RO in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 0.41115 7.998913 9.797027 12.335548 90.0000 90.1816 90.0000 ZERR 2.00 0.000189 0.000289 0.000239 0.0000 0.0022 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H N O K Cr UNIT 20.00 44.00 4.00 24.00 2.00 2.00 TREF HKLF 4 END ; _shelx_hkl_checksum 29914 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cr1 Cr 0.500000 0.500000 0.500000 0.0315(2) Uani 1 2 d S . P . . K1 K 0.500000 0.500000 1.000000 0.0367(2) Uani 1 2 d S . P . . C1 C 0.7788(4) 0.3097(4) 0.4770(3) 0.0490(8) Uani 1 1 d . U . . . H1 H 0.744597 0.275571 0.543701 0.059 Uiso 1 1 calc R U . . . C2 C 0.2934(4) 0.2613(4) 0.5430(3) 0.0473(7) Uani 1 1 d . U . . . H2 H 0.221311 0.297510 0.491209 0.057 Uiso 1 1 calc R U . . . C3 C 0.5790(5) 0.5248(4) 0.7305(2) 0.0496(8) Uani 1 1 d . U . . . H3 H 0.472384 0.489420 0.740830 0.059 Uiso 1 1 calc R U . . . O1 O 0.6983(3) 0.4092(3) 0.43843(17) 0.0427(5) Uani 1 1 d . U . . . O2 O 0.8998(3) 0.2541(3) 0.4332(2) 0.0594(8) Uani 1 1 d . U . . . O3 O 0.4243(3) 0.3268(3) 0.56521(17) 0.0421(5) Uani 1 1 d . U . . . O4 O 0.2548(4) 0.1522(4) 0.5856(3) 0.0668(8) Uani 1 1 d . U . . . O5 O 0.6299(3) 0.5364(3) 0.63290(16) 0.0432(5) Uani 1 1 d . U . . . O6 O 0.6578(3) 0.5561(4) 0.81048(18) 0.0646(8) Uani 1 1 d . U . . . N1 N 1.0021(4) 0.4008(4) 0.2485(2) 0.0522(8) Uani 1 1 d . U . . . H1A H 0.983813 0.350559 0.307353 0.078 Uiso 1 1 calc R U . . . H1B H 1.109542 0.395331 0.230344 0.078 Uiso 1 1 calc R U . . . H1C H 0.939326 0.369902 0.194066 0.078 Uiso 1 1 calc R U . . . C4 C 0.9584(7) 0.5450(6) 0.2711(6) 0.0810(15) Uani 1 1 d . U . . . H4A H 0.840336 0.551255 0.288227 0.097 Uiso 1 1 calc R U . . . H4B H 1.021142 0.576519 0.333741 0.097 Uiso 1 1 calc R U . . . C5 C 0.9941(11) 0.6302(11) 0.1810(11) 0.147(4) Uani 1 1 d . U . . . H5A H 0.939676 0.594601 0.117577 0.221 Uiso 1 1 calc R U . . . H5B H 1.112657 0.632727 0.169434 0.221 Uiso 1 1 calc R U . . . H5C H 0.954051 0.720812 0.195171 0.221 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cr1 0.0291(4) 0.0359(5) 0.0295(3) 0.00128(19) 0.0007(3) -0.00054(16) K1 0.0385(6) 0.0376(6) 0.0339(4) 0.0005(3) 0.0035(4) 0.0024(2) C1 0.044(2) 0.052(3) 0.0520(17) 0.0109(14) 0.0047(17) 0.0060(12) C2 0.0440(19) 0.050(2) 0.0475(15) 0.0080(13) -0.0053(15) -0.0102(11) C3 0.0373(19) 0.078(3) 0.0331(13) 0.0023(12) -0.0013(14) -0.0051(13) O1 0.0370(13) 0.0509(17) 0.0403(10) 0.0029(8) 0.0034(10) 0.0052(7) O2 0.0493(16) 0.059(2) 0.0693(16) 0.0134(13) 0.0132(14) 0.0156(10) O3 0.0393(13) 0.0438(16) 0.0431(10) 0.0069(8) -0.0029(10) -0.0048(7) O4 0.0642(19) 0.062(2) 0.0746(17) 0.0183(14) -0.0103(16) -0.0263(12) O5 0.0383(13) 0.0590(17) 0.0322(9) 0.0008(8) -0.0014(10) -0.0039(8) O6 0.0455(18) 0.115(3) 0.0330(10) -0.0028(12) -0.0011(12) -0.0089(13) N1 0.044(2) 0.060(3) 0.0525(17) 0.0031(12) -0.0006(17) -0.0063(10) C4 0.059(3) 0.070(4) 0.115(4) 0.003(3) 0.016(3) 0.001(2) C5 0.116(6) 0.098(7) 0.227(10) 0.080(7) -0.018(7) -0.004(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0006 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0018 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.0805 0.0845 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cr Cr 0.1612 0.2219 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O5 Cr1 O5 180.0 3_666 . ? O5 Cr1 O1 88.81(10) 3_666 3_666 ? O5 Cr1 O1 91.19(10) . 3_666 ? O5 Cr1 O1 91.19(10) 3_666 . ? O5 Cr1 O1 88.81(10) . . ? O1 Cr1 O1 180.00(18) 3_666 . ? O5 Cr1 O3 91.25(10) 3_666 . ? O5 Cr1 O3 88.74(10) . . ? O1 Cr1 O3 89.01(9) 3_666 . ? O1 Cr1 O3 90.99(9) . . ? O5 Cr1 O3 88.74(10) 3_666 3_666 ? O5 Cr1 O3 91.26(10) . 3_666 ? O1 Cr1 O3 90.99(9) 3_666 3_666 ? O1 Cr1 O3 89.01(9) . 3_666 ? O3 Cr1 O3 180.0 . 3_666 ? O6 K1 O6 180.0 3_667 . ? O6 K1 O4 84.57(10) 3_667 4_666 ? O6 K1 O4 95.43(10) . 4_666 ? O6 K1 O4 95.43(10) 3_667 2_556 ? O6 K1 O4 84.57(10) . 2_556 ? O4 K1 O4 180.0 4_666 2_556 ? O6 K1 O2 86.49(9) 3_667 4_566 ? O6 K1 O2 93.51(9) . 4_566 ? O4 K1 O2 80.65(11) 4_666 4_566 ? O4 K1 O2 99.35(11) 2_556 4_566 ? O6 K1 O2 93.51(9) 3_667 2_656 ? O6 K1 O2 86.49(9) . 2_656 ? O4 K1 O2 99.35(11) 4_666 2_656 ? O4 K1 O2 80.65(11) 2_556 2_656 ? O2 K1 O2 180.0 4_566 2_656 ? O6 K1 C3 161.04(9) 3_667 . ? O6 K1 C3 18.96(9) . . ? O4 K1 C3 106.04(9) 4_666 . ? O4 K1 C3 73.96(9) 2_556 . ? O2 K1 C3 79.98(9) 4_566 . ? O2 K1 C3 100.02(9) 2_656 . ? O6 K1 C3 18.96(9) 3_667 3_667 ? O6 K1 C3 161.04(9) . 3_667 ? O4 K1 C3 73.96(9) 4_666 3_667 ? O4 K1 C3 106.04(9) 2_556 3_667 ? O2 K1 C3 100.02(9) 4_566 3_667 ? O2 K1 C3 79.98(9) 2_656 3_667 ? C3 K1 C3 180.0 . 3_667 ? O6 K1 C2 91.99(9) 3_667 4_666 ? O6 K1 C2 88.01(9) . 4_666 ? O4 K1 C2 17.70(9) 4_666 4_666 ? O4 K1 C2 162.30(9) 2_556 4_666 ? O2 K1 C2 65.05(10) 4_566 4_666 ? O2 K1 C2 114.95(10) 2_656 4_666 ? C3 K1 C2 94.23(9) . 4_666 ? C3 K1 C2 85.77(9) 3_667 4_666 ? O6 K1 C2 88.01(9) 3_667 2_556 ? O6 K1 C2 91.99(9) . 2_556 ? O4 K1 C2 162.30(9) 4_666 2_556 ? O4 K1 C2 17.70(9) 2_556 2_556 ? O2 K1 C2 114.95(10) 4_566 2_556 ? O2 K1 C2 65.05(10) 2_656 2_556 ? C3 K1 C2 85.77(9) . 2_556 ? C3 K1 C2 94.23(9) 3_667 2_556 ? C2 K1 C2 180.0 4_666 2_556 ? O6 K1 C1 70.16(9) 3_667 4_566 ? O6 K1 C1 109.84(9) . 4_566 ? O4 K1 C1 86.26(11) 4_666 4_566 ? O4 K1 C1 93.74(11) 2_556 4_566 ? O2 K1 C1 17.72(6) 4_566 4_566 ? O2 K1 C1 162.28(6) 2_656 4_566 ? C3 K1 C1 94.47(8) . 4_566 ? C3 K1 C1 85.53(8) 3_667 4_566 ? C2 K1 C1 73.71(9) 4_666 4_566 ? C2 K1 C1 106.29(10) 2_556 4_566 ? O6 K1 C1 109.84(9) 3_667 2_656 ? O6 K1 C1 70.16(9) . 2_656 ? O4 K1 C1 93.74(11) 4_666 2_656 ? O4 K1 C1 86.26(11) 2_556 2_656 ? O2 K1 C1 162.28(6) 4_566 2_656 ? O2 K1 C1 17.72(6) 2_656 2_656 ? C3 K1 C1 85.53(8) . 2_656 ? C3 K1 C1 94.47(8) 3_667 2_656 ? C2 K1 C1 106.29(10) 4_666 2_656 ? C2 K1 C1 73.71(9) 2_556 2_656 ? C1 K1 C1 180.00(11) 4_566 2_656 ? O2 C1 O1 125.1(3) . . ? O2 C1 K1 42.43(18) . 2_646 ? O1 C1 K1 162.1(3) . 2_646 ? O2 C1 H1 117.4 . . ? O1 C1 H1 117.4 . . ? K1 C1 H1 76.6 2_646 . ? O4 C2 O3 124.1(4) . . ? O4 C2 K1 42.5(2) . 2_546 ? O3 C2 K1 163.9(3) . 2_546 ? O4 C2 H2 117.9 . . ? O3 C2 H2 117.9 . . ? K1 C2 H2 76.2 2_546 . ? O6 C3 O5 125.5(3) . . ? O6 C3 K1 46.89(15) . . ? O5 C3 K1 172.0(3) . . ? O6 C3 H3 117.3 . . ? O5 C3 H3 117.3 . . ? K1 C3 H3 70.4 . . ? C1 O1 Cr1 127.86(18) . . ? C1 O2 K1 119.9(2) . 2_646 ? C2 O3 Cr1 127.4(2) . . ? C2 O4 K1 119.8(3) . 2_546 ? C3 O5 Cr1 126.8(2) . . ? C3 O6 K1 114.1(2) . . ? C4 N1 H1A 109.5 . . ? C4 N1 H1B 109.5 . . ? H1A N1 H1B 109.5 . . ? C4 N1 H1C 109.5 . . ? H1A N1 H1C 109.5 . . ? H1B N1 H1C 109.5 . . ? C5 C4 N1 111.4(6) . . ? C5 C4 H4A 109.4 . . ? N1 C4 H4A 109.4 . . ? C5 C4 H4B 109.4 . . ? N1 C4 H4B 109.4 . . ? H4A C4 H4B 108.0 . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cr1 O5 1.971(2) 3_666 ? Cr1 O5 1.971(2) . ? Cr1 O1 1.9731(19) 3_666 ? Cr1 O1 1.9731(19) . ? Cr1 O3 1.974(2) . ? Cr1 O3 1.974(2) 3_666 ? K1 O6 2.716(2) 3_667 ? K1 O6 2.716(2) . ? K1 O4 2.734(3) 4_666 ? K1 O4 2.734(3) 2_556 ? K1 O2 2.741(3) 4_566 ? K1 O2 2.741(3) 2_656 ? K1 C3 3.395(3) . ? K1 C3 3.395(3) 3_667 ? K1 C2 3.512(3) 4_666 ? K1 C2 3.512(3) 2_556 ? K1 C1 3.523(4) 4_566 ? K1 C1 3.523(4) 2_656 ? C1 O2 1.236(4) . ? C1 O1 1.260(4) . ? C1 H1 0.9300 . ? C2 O4 1.230(4) . ? C2 O3 1.257(4) . ? C2 H2 0.9300 . ? C3 O6 1.209(5) . ? C3 O5 1.277(3) . ? C3 H3 0.9300 . ? N1 C4 1.483(7) . ? N1 H1A 0.8900 . ? N1 H1B 0.8900 . ? N1 H1C 0.8900 . ? C4 C5 1.420(11) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ?